CalculatorsΒΆ

Several calculators are included in addition to calculators which can be run through ASE

Calculators:

al: Embedded atom method parameterized for aluminum.

bopfox: Bond order potential, for metals.

lj: Lennard-Jones potential

ljocl: Lennard-Jones potential in reduced unit with openCL

meam_si: Modified-EAM potential, for silicon.

meam_si: Modified-EAM potential, for lithium and silicon.

lepsho: LEPS+ Harmonic Oscillator potential.

push: Simple potential to push apart atoms to minimal distance

Voter77: Voter77 potential.

w: Molybdenum potential.

ZDP_5Gaus: ZDP 5Gaus potential.